2-[2-(cyclohexylidenemethoxy)ethyl]-7-thiabicyclo[2.2.1]heptane

C15H24OS — CID 176603458

IUPAC2-[2-(cyclohexylidenemethoxy)ethyl]-7-thiabicyclo[2.2.1]heptane
SMILESC(OCCC1CC2CCC1S2)=C1CCCCC1
InChIInChI=1S/C15H24OS/c1-2-4-12(5-3-1)11-16-9-8-13-10-14-6-7-15(13)17-14/h11,13-15H,1-10H2
InChIKeyKMBQMVKGBKQDHV-UHFFFAOYSA-N
MW252.42 g/mol
LogP4.53
Rot. Bonds4

About 2-[2-(cyclohexylidenemethoxy)ethyl]-7-thiabicyclo[2.2.1]heptane

2-[2-(cyclohexylidenemethoxy)ethyl]-7-thiabicyclo[2.2.1]heptane (PubChem CID 176603458) has the molecular formula C15H24OS and a molecular weight of 252.42 g/mol. Its IUPAC name is 2-[2-(cyclohexylidenemethoxy)ethyl]-7-thiabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[2-(cyclohexylidenemethoxy)ethyl]-7-thiabicyclo[2.2.1]heptane
PubChem CID176603458
Molecular FormulaC15H24OS
Molecular Weight252.42 g/mol
Exact Mass252.15
IUPAC Name2-[2-(cyclohexylidenemethoxy)ethyl]-7-thiabicyclo[2.2.1]heptane
SMILESC(OCCC1CC2CCC1S2)=C1CCCCC1
InChIInChI=1S/C15H24OS/c1-2-4-12(5-3-1)11-16-9-8-13-10-14-6-7-15(13)17-14/h11,13-15H,1-10H2
InChIKeyKMBQMVKGBKQDHV-UHFFFAOYSA-N
XLogP4.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.42
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-(cyclohexylidenemethoxy)ethyl]-7-thiabicyclo[2.2.1]heptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(2-Methylprop-1-enoxy)ethyl]-7-thiabicyclo[2.2.1]heptane
CID 176602922
2-(2-Methylprop-1-enoxymethyl)-7-thiabicyclo[2.2.1]heptane
CID 176602983
2-(Cyclohexylidenemethoxymethyl)-2-ethyl-7-thiabicyclo[2.2.1]heptane
CID 176603006
2-[2-(Cyclohexylidenemethoxy)ethyl]-2-methyl-7-thiabicyclo[2.2.1]heptane
CID 176603133
2-[3-(2-Methylprop-1-enoxy)propyl]-7-thiabicyclo[2.2.1]heptane
CID 176603215
2-(Cyclohexylidenemethoxymethyl)-2-methyl-7-thiabicyclo[2.2.1]heptane
CID 176603367
2-[1-(Cyclohexylidenemethoxy)ethyl]-7-thiabicyclo[2.2.1]heptane
CID 176603371
2-[1-(2-Methylprop-1-enoxy)ethyl]-7-thiabicyclo[2.2.1]heptane
CID 176603450
2-[3-[(E)-prop-1-enoxy]propyl]-7-thiabicyclo[2.2.1]heptane
CID 176603701
2-[2-(Cyclopentylidenemethoxy)ethyl]-2-methyl-7-thiabicyclo[2.2.1]heptane
CID 176603906
2-[2-(Cyclopentylidenemethoxy)ethyl]-7-thiabicyclo[2.2.1]heptane
CID 176603909
2-[3-(Cyclohexylidenemethoxy)propyl]-2-ethyl-7-thiabicyclo[2.2.1]heptane
CID 176603945

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexylidenemethoxy)ethyl]-7-thiabicyclo[2.2.1]heptane?
The IUPAC name of 2-[2-(cyclohexylidenemethoxy)ethyl]-7-thiabicyclo[2.2.1]heptane (CID 176603458) is 2-[2-(cyclohexylidenemethoxy)ethyl]-7-thiabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[2-(cyclohexylidenemethoxy)ethyl]-7-thiabicyclo[2.2.1]heptane?
The canonical SMILES for 2-[2-(cyclohexylidenemethoxy)ethyl]-7-thiabicyclo[2.2.1]heptane is C(OCCC1CC2CCC1S2)=C1CCCCC1.
What is the InChIKey of 2-[2-(cyclohexylidenemethoxy)ethyl]-7-thiabicyclo[2.2.1]heptane?
The InChIKey is KMBQMVKGBKQDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24OS/c1-2-4-12(5-3-1)11-16-9-8-13-10-14-6-7-15(13)17-14/h11,13-15H,1-10H2.
What are the key properties of 2-[2-(cyclohexylidenemethoxy)ethyl]-7-thiabicyclo[2.2.1]heptane?
2-[2-(cyclohexylidenemethoxy)ethyl]-7-thiabicyclo[2.2.1]heptane has a molecular weight of 252.42 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohexylidenemethoxy)ethyl]-7-thiabicyclo[2.2.1]heptane is sourced from PubChem (CID 176603458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).